MMsINC Database Search


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MMsINC code: MMs00553001

Type: Neutral
Formula: C₂₀H₁₄FN₃O

SMILES:

Fc1ccc(cc1)-c1[nH]c(nc1-c1ccncc1)-c1ccc(O)cc1

InChI:

InChI=1/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1231 kcal/mol

Physical Properties
Molecular Weight: 331.35 g/mol	logS: -6.14001	SlogP: 4.6504	Reactive groups: 0

Topological Properties
Globularity: 0.0411163	Sterimol/B1: 3.1063	Sterimol/B2: 3.26217	Sterimol/B3: 5.18738
Sterimol/B4: 6.72983	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 564.445	Positive charged surface: 344.173	Negative charged surface: 220.271	Volume: 309.375
Hydrophobic surface: 477.764	Hydrophilic surface: 86.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.